Information card for entry 4326979

Structure parameters

• Formula: C24 H32 B F3 Fe N8 O2
• Calculated formula: C24 H32 B F3 Fe N8 O2
• Title of publication: Synthesis and Characterization of Fe(II) β-Diketonato Complexes with Relevance to Acetylacetone Dioxygenase: Insights into the Electronic Properties of the 3-Histidine Facial Triad
• Authors of publication: Heaweon Park; Jacob S. Baus; Sergey V. Lindeman; Adam T. Fiedler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11978 - 11989
• a: 11.32026 ± 0.00009 Å
• b: 19.30082 ± 0.00013 Å
• c: 13.78973 ± 0.00011 Å
• α: 90°
• β: 106.106 ± 0.0008°
• γ: 90°
• Cell volume: 2894.66 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No